tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate

C17H28FN3O2 — CID 142209831

IUPACtert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CCCNCCN)cc1F
InChIInChI=1S/C17H28FN3O2/c1-17(2,3)23-16(22)21-12-14-7-6-13(11-15(14)18)5-4-9-20-10-8-19/h6-7,11,20H,4-5,8-10,12,19H2,1-3H3,(H,21,22)
InChIKeyGVERWRGOJCSXQO-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.33
Rot. Bonds8

About tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate

tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate (PubChem CID 142209831) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
PubChem CID142209831
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Nametert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CCCNCCN)cc1F
InChIInChI=1S/C17H28FN3O2/c1-17(2,3)23-16(22)21-12-14-7-6-13(11-15(14)18)5-4-9-20-10-8-19/h6-7,11,20H,4-5,8-10,12,19H2,1-3H3,(H,21,22)
InChIKeyGVERWRGOJCSXQO-UHFFFAOYSA-N
XLogP2.33
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
2-[4-(aminomethyl)-3-fluorophenoxy]-3-[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-4-methoxy-4-oxobutanoic acid
CID 70149395
tert-butyl N-[[4-(3-hydrazinylpropyl)phenyl]methyl]carbamate
CID 142209832
tert-butyl N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]carbamate
CID 59988346
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
tert-butyl N-[[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxymethyl]phenyl]methyl]carbamate
CID 163390536
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[2-fluoro-4-[6-(4-oxobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]carbamate
CID 166117690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate (CID 142209831) is tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CCCNCCN)cc1F.
What is the InChIKey of tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate?
The InChIKey is GVERWRGOJCSXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-17(2,3)23-16(22)21-12-14-7-6-13(11-15(14)18)5-4-9-20-10-8-19/h6-7,11,20H,4-5,8-10,12,19H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate?
tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate has a molecular weight of 325.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-(2-aminoethylamino)propyl]-2-fluorophenyl]methyl]carbamate is sourced from PubChem (CID 142209831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).